(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid

C62H86N6O19S2 — CID 164952039

About (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid

(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid (PubChem CID 164952039) has the molecular formula C62H86N6O19S2 and a molecular weight of 1283.53 g/mol. Its IUPAC name is (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid
• PubChem CID: 164952039
• Molecular Formula: C62H86N6O19S2
• Molecular Weight: 1283.53 g/mol
• Exact Mass: 1282.54
• IUPAC Name: (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid
• SMILES: CSCC[C@H](CC(=O)c1cccc(CCC(=O)COCCOCCOCCCC(=S)Cc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)c1)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C62H86N6O19S2/c1-89-31-18-48(61(82)63-37-52(70)35-49(62(83)84)7-2-3-19-68-55(72)16-17-56(68)73)36-54(71)47-8-4-6-44(32-47)14-15-51(69)43-87-30-29-86-28-27-85-26-5-9-53(88)34-46-12-10-45(11-13-46)33-50-38-66(41-59(78)79)23-22-64(39-57(74)75)20-21-65(40-58(76)77)24-25-67(50)42-60(80)81/h4,6,8,10-13,16-17,32,48-50H,2-3,5,7,9,14-15,18-31,33-43H2,1H3,(H,63,82)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,83,84)/t48-,49-,50?/m1/s1
• InChIKey: JJQAHWPWVRGQKG-HMRPCUHASA-N
• XLogP: 2.92
• TPSA: 344.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid?

The IUPAC name of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid (CID 164952039) is (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid.

What is the SMILES notation for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid?

The canonical SMILES for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid is CSCC[C@H](CC(=O)c1cccc(CCC(=O)COCCOCCOCCCC(=S)Cc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)c1)C(=O)NCC(=O)C[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid?

The InChIKey is JJQAHWPWVRGQKG-HMRPCUHASA-N. The full InChI is InChI=1S/C62H86N6O19S2/c1-89-31-18-48(61(82)63-37-52(70)35-49(62(83)84)7-2-3-19-68-55(72)16-17-56(68)73)36-54(71)47-8-4-6-44(32-47)14-15-51(69)43-87-30-29-86-28-27-85-26-5-9-53(88)34-46-12-10-45(11-13-46)33-50-38-66(41-59(78)79)23-22-64(39-57(74)75)20-21-65(40-58(76)77)24-25-67(50)42-60(80)81/h4,6,8,10-13,16-17,32,48-50H,2-3,5,7,9,14-15,18-31,33-43H2,1H3,(H,63,82)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,83,84)/t48-,49-,50?/m1/s1.

What are the key properties of (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid?

(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid has a molecular weight of 1283.53 g/mol, XLogP of 2.92, 44 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-(2,5-dioxopyrrol-1-yl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[2-[2-[4-sulfanylidene-5-[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]pentoxy]ethoxy]ethoxy]butyl]phenyl]butanoyl]amino]-2-oxopropyl]hexanoic acid is sourced from PubChem (CID 164952039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).